Fenamiphos_CONF625_gas

Title:	Fenamiphos_CONF625_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383678
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H22NO3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
Fenamiphos_CONF625_gas
S	-4.740970	0.921528	-0.371200
P	1.967134	-0.348735	0.512258
O	0.769723	-1.212513	-0.173933
O	1.970300	0.933461	-0.457321
O	1.827303	-0.064014	1.950897
N	3.278648	-1.248397	0.120834
C	3.784964	-1.515821	-1.218196
C	4.069514	-3.002423	-1.380752
C	5.010981	-0.663997	-1.523999
C	-0.502107	-0.700072	-0.200273
C	-2.533726	-0.098989	0.959076
C	-1.236373	-0.597933	0.972283
C	1.890547	2.267095	0.056095
C	-1.044488	-0.308954	-1.411985
C	-3.080152	0.308291	-0.264482
C	-2.336980	0.187370	-1.433370
C	-3.307332	-0.010342	2.240169
C	0.461497	2.692091	0.309728
C	-4.474134	2.661348	0.061340
H	2.994543	-1.244643	-1.921418
H	3.883345	-1.485404	0.891845
H	3.173229	-3.591627	-1.191881
H	4.421047	-3.224191	-2.388873
H	4.844547	-3.331850	-0.684661
H	5.370564	-0.843576	-2.537955
H	5.829815	-0.896036	-0.839352
H	4.779683	0.396171	-1.428572
H	-0.789806	-0.916466	1.905374
H	2.483773	2.362497	0.967933
H	2.349736	2.897373	-0.706014
H	-0.464860	-0.394286	-2.321131
H	-2.781053	0.493367	-2.371416
H	-2.753345	-0.461657	3.061681
H	-3.514317	1.024864	2.515579
H	-4.270724	-0.512043	2.157880
H	0.437941	3.744239	0.597259
H	-0.153604	2.568956	-0.581171
H	0.014100	2.114488	1.117487
H	-3.806449	3.143615	-0.649576
H	-4.071946	2.770174	1.066856
H	-5.444043	3.155021	0.022159

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C15	1.773630
S1	C19	1.812530
P2	O5	1.473194
P2	O4	1.607520
P2	O3	1.628117
P2	N6	1.637887
O3	C10	1.371438
O4	C13	1.431271
N6	H21	1.008111
N6	C7	1.456322
C7	C8	1.522294
C7	H20	1.092165
C7	C9	1.523889
C8	H23	1.090442
C8	H22	1.089110
C8	H24	1.092585
C9	H25	1.090713
C9	H27	1.089294
C9	H26	1.092279
C10	C12	1.387251
C10	C14	1.383978
C11	C15	1.400554
C11	C12	1.390052
C11	C17	1.499174
C12	H28	1.082379
C13	C18	1.512328
C13	H29	1.092001
C13	H30	1.090374
C14	H31	1.081571
C14	C16	1.384677
C15	C16	1.390405
C16	H32	1.082019
C17	H33	1.088792
C17	H35	1.089311
C17	H34	1.091029
C18	H36	1.090983
C18	H38	1.089157
C18	H37	1.089593
C19	H41	1.089023
C19	H40	1.088421
C19	H39	1.088019

Total SCF energy

	Value	Units
Total Energy	-1528.82823294	Eh
Nuclear Repulsion	1850.03851675	Eh
Electronic Energy	-3378.86674969	Eh
One Electron Energy	-5775.58551675	Eh
Two Electron Energy	2396.71876706	Eh
Potential Energy	-3052.59945042	Eh
Kinetic Energy	1523.77121749	Eh
Virial Ratio	2.00331875
Dispersion correction	-0.021041837	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.16046	-9.26795	0.89251
y	6.37414	-5.77962	0.59452
z	-2.84781	2.17515	-0.67267
μ [Debye]			3.21766

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.82823294	Eh
Final Single Point Energy	-1528.84927477
Nuclear Repulsion	1850.03851675	Eh
Dispersion correction	-0.021041837	Eh

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